(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one

C28H25FN2O2 — CID 143773438

IUPAC(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one
SMILESC/C=C\C=C(/C(C)=O)c1c(C(C)=O)n(Cc2cc3ccccc3nc2C)c2cc(F)ccc12
InChIInChI=1S/C28H25FN2O2/c1-5-6-10-23(18(3)32)27-24-13-12-22(29)15-26(24)31(28(27)19(4)33)16-21-14-20-9-7-8-11-25(20)30-17(21)2/h5-15H,16H2,1-4H3/b6-5-,23-10+
InChIKeyFKHDWKNEFRAOIU-XXRPSCECSA-N
MW440.52 g/mol
LogP6.44
Rot. Bonds6

About (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one

(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one (PubChem CID 143773438) has the molecular formula C28H25FN2O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one
PubChem CID143773438
Molecular FormulaC28H25FN2O2
Molecular Weight440.52 g/mol
Exact Mass440.19
IUPAC Name(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one
SMILESC/C=C\C=C(/C(C)=O)c1c(C(C)=O)n(Cc2cc3ccccc3nc2C)c2cc(F)ccc12
InChIInChI=1S/C28H25FN2O2/c1-5-6-10-23(18(3)32)27-24-13-12-22(29)15-26(24)31(28(27)19(4)33)16-21-14-20-9-7-8-11-25(20)30-17(21)2/h5-15H,16H2,1-4H3/b6-5-,23-10+
InChIKeyFKHDWKNEFRAOIU-XXRPSCECSA-N
XLogP6.44
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane
CID 143773437
6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane
CID 143774081
3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
CID 58240889
1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone
CID 143715950
3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one
CID 143773526
3-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methylquinoline
CID 143380656
1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone
CID 58240863
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide
CID 59490930
3-[2-acetyl-1-[(2,5-difluorophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
CID 143773929
1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone
CID 146169360
1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 143773387

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one?
The IUPAC name of (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one (CID 143773438) is (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one.
What is the SMILES notation for (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one?
The canonical SMILES for (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one is C/C=C\C=C(/C(C)=O)c1c(C(C)=O)n(Cc2cc3ccccc3nc2C)c2cc(F)ccc12.
What is the InChIKey of (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one?
The InChIKey is FKHDWKNEFRAOIU-XXRPSCECSA-N. The full InChI is InChI=1S/C28H25FN2O2/c1-5-6-10-23(18(3)32)27-24-13-12-22(29)15-26(24)31(28(27)19(4)33)16-21-14-20-9-7-8-11-25(20)30-17(21)2/h5-15H,16H2,1-4H3/b6-5-,23-10+.
What are the key properties of (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one?
(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one has a molecular weight of 440.52 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one is sourced from PubChem (CID 143773438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).